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NCID-ZINC05389798

 MMsINC code: MMs02458030
Type: Tautomer
Formula: C25H28N6
SMILES:   n1c2cc(NCCN(C)C)ccc2cc2c1cc(N=Nc1ccc(N(C)C)cc1)cc2
InChI:   InChI=1/C25H28N6/c1-30(2)14-13-26-21-7-5-18-15-19-6-8-22(17-25(19)27-24(18)16-21)29-28-20-9-11-23(12-10-20)31(3)4/h5-12,15-17,26H,13-14H2,1-4H3/b29-28+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.541 g/mol  logS: -5.33466  SlogP: 5.8429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00534559  Sterimol/B1: 2.33062  Sterimol/B2: 3.9087  Sterimol/B3: 4.49103
  Sterimol/B4: 5.44914  Sterimol/L: 26.2312 
 
 Surface and Volume Properties
  Accessible surface: 776.57  Positive charged surface: 559.857  Negative charged surface: 204.808  Volume: 422.625
  Hydrophobic surface: 725.982  Hydrophilic surface: 50.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02458029
NCID-ZINC05389798